polymlp-00188-hybrid-0003 (Al-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2226.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred51.png

Equation of state

../../../../_images/polymlp_eos51.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep51.png

Phonon density of states

../../../../_images/polymlp_phonon_dos51.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42742

-3.42526

icsd-248500-[O2(mS4)]

-3.4274

-3.4271

icsd-236858-[O8]

-3.42739

-3.42763

icsd-194468-[I2]

-3.42739

-3.42527

icsd-42679-[Sb(mP4)]

-3.42735

-3.42525

icsd-168172-[I(Immm)]

-3.42734

-3.42781

icsd-639810-[In]

-3.42732

-3.42781

icsd-52501-[Te(mP4)]

-3.42732

-3.4276

icsd-157920-[IrV]

-3.4273

-3.42781

icsd-189786-[Si(oS16)]

-3.42729

-3.4278

icsd-108682-[Pr(hP6)]

-3.42725

-3.42836

icsd-104296-[Hg(LT)]

-3.42724

-3.42852

icsd-161381-[K(HP)]

-3.41479

-3.41466

icsd-52916-[La]

-3.41479

-3.41463

icsd-652633-[Sm]

-3.40831

-3.4106

icsd-653381-[U]

-3.3959

-3.39616

icsd-189460-[MnP]

-3.39589

-3.39617

icsd-652876-[hcp-Mg]

-3.39588

-3.39616

icsd-31692-[Pu(mP16)]

-3.39584

-3.3946

icsd-248474-[Pu(oF8)]

-3.38586

-3.38532

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.37516

-3.37719

icsd-109012-[Li(cI16)]

-3.37234

-3.36944

icsd-642937-[Mn(cP20)]

-3.36782

-3.36557

icsd-76166-[U(beta)-CrFe]

-3.36194

-3.36407

icsd-280872-[Ta(tP30)]

-3.36194

-3.36402

icsd-76041-[U(beta)]

-3.36163

-3.364

icsd-246446-[Bi(III)]

-3.35445

-3.35409

icsd-648333-[Pa]

-3.35443

-3.35407

icsd-182760-[C(C2/m)]

-3.35439

-3.3545

icsd-653719-[Bi]

-3.35435

-3.35535

icsd-97742-[Sb2Te3]

-3.35431

-3.35493

icsd-52412-[Sc]

-3.35429

-3.35536

icsd-105489-[FeB]

-3.35427

-3.35539

icsd-108326-[Cr3Si]

-3.35

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34421

-3.34598

icsd-30606-[Se(beta)]

-3.3429

-3.34326

icsd-43216-[Sn(tI2)]

-3.33322

-3.33288

icsd-165725-[Co(tP28)]

-3.33305

-3.33051

icsd-76156-[bcc-W]

-3.33293

-3.33236

icsd-31829-[Graphite(3R)]

-3.33292

-3.3333

icsd-656457-[Po(hR1)]

-3.33291

-3.33331

icsd-653797-[Pu(mS34)]

-3.331

-3.33286

icsd-2091-[Se3S5]

-3.32399

-3.32717

icsd-24892-[N2]

-3.32364

-3.32197

icsd-167204-[Ge(hP8)]

-3.32357

-3.32482

icsd-26482-[N2(cP8)]

-3.32312

-3.3217

icsd-27249-[CO]

-3.32311

-3.32169

icsd-165132-[B28]

-3.31977

-3.32632

icsd-187431-[CaHg2]

-3.31485

-3.3143

icsd-56897-[SmNiSb]

-3.31476

-3.31422

icsd-37090-[S6]

-3.31232

-3.31409

icsd-609832-[P(black)]

-3.30004

-3.29886

icsd-28540-[H2]

-3.27541

-3.2766

icsd-57192-[Cs(tP8)]

-3.26734

-3.26584

icsd-109028-[Bi(I4/mcm)]

-3.26644

-3.2653

icsd-109018-[Cs(HP)]

-3.25499

-3.25359

icsd-43251-[S8(Fddd)]

-3.24098

-3.25018

icsd-109035-[Ca.15Sn.85]

-3.21027

-3.20945

icsd-162242-[Ca(III)]

-3.21022

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20442

-3.20499

icsd-31170-[C(P63mc)]

-3.20441

-3.20505

icsd-162256-[Ga]

-3.1703

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16846

-3.17179

icsd-56503-[GaSb]

-3.14974

-3.15027

icsd-236662-[Sn]

-3.14967

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14336

-3.14193

icsd-62747-[B(hR12)]

-3.13194

-3.16919

icsd-15535-[O2(hR2)]

-3.10831

-3.10874

icsd-653045-[Se(gamma)]

-3.05833

-3.05704

icsd-616526-[As]

-3.05833

-3.05701

icsd-43211-[Po(alpha)]

-3.05833

-3.05811

icsd-181082-[C(P1)]

-3.05832

-3.05812

icsd-109027-[Sr(HP)]

-3.05831

-3.05812

icsd-245956-[Ge]

-3.03673

-3.03782

icsd-644520-[N2(epsilon)]

-3.02083

-3.02057

icsd-26463-[S12]

-2.99497

-3.00145

icsd-182732-[BN(P1)]

-2.93001

-2.93124

icsd-193439-[Graphite(2H)]

-2.9293

-2.92864

icsd-189436-[B(tP50)]

-2.88418

-2.88331

icsd-88820-[Si(HP)]

-2.81755

-2.81843

icsd-173517-[Ge(HP)]

-2.76415

-2.76232

icsd-41979-[Diamond-C(cF8)]

-2.68323

-2.68362

icsd-30101-[Wurtzite-ZnS(2H)]

-2.6783

-2.67603

icsd-181908-[Si(I4/mmm)]

-2.66191

-2.66215

icsd-245950-[Ge(cF136)]

-2.65579

-2.65662

icsd-185973-[C3N2]

-2.54514

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9821

3.4746

3.4746

2.8148

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6489

5.2973

5.2973

2.7315

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9821

3.4746

3.4746

2.8148

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1505

2.852

2.852

21.1735

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1679

2.8539

2.8539

9.3809

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.9491

6.0455

6.0455

6.0455

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1322

2.7204

2.7204

2.7204

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8741

4.0387

4.0387

4.0387

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8135

3.2337

3.2337

3.2337

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2459

2.8486

2.8486

4.7308

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

36.3

99.9

58.4

0.0

0.0

0.0

99.9

36.3

58.4

0.0

0.0

0.0

58.4

58.4

116.7

0.0

0.0

0.0

0.0

0.0

0.0

27.8

0.0

0.0

0.0

0.0

0.0

0.0

27.8

0.0

0.0

0.0

0.0

0.0

0.0

41.7
Elastic constants [Sn]

1

2

3

4

5

6

120.9

27.8

31.1

0.0

0.0

0.0

27.8

120.9

31.1

0.0

0.0

0.0

31.1

31.1

121.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

109.4

26.8

58.4

0.0

0.0

0.0

26.8

109.4

58.4

0.0

0.0

0.0

58.4

58.4

116.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

118.1

59.6

54.1

3.7

0.0

0.0

59.6

118.1

54.1

0.0

0.0

0.0

54.1

54.1

123.8

0.0

0.0

0.0

3.7

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.3

3.7

0.0

0.0

0.0

0.0

3.7

29.3
Elastic constants [La]

1

2

3

4

5

6

123.3

60.0

54.8

0.0

0.0

0.0

60.0

123.3

54.8

0.0

0.0

0.0

54.8

54.8

125.4

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

31.7
Elastic constants [diamond]

1

2

3

4

5

6

17.1

40.8

40.8

0.0

0.0

0.0

40.8

17.1

40.8

0.0

0.0

0.0

40.8

40.8

17.1

0.0

0.0

0.0

0.0

0.0

0.0

26.2

0.0

0.0

0.0

0.0

0.0

0.0

26.2

0.0

0.0

0.0

0.0

0.0

0.0

26.2
Elastic constants [sc]

1

2

3

4

5

6

137.7

15.0

15.0

0.0

0.0

0.0

15.0

137.7

15.0

0.0

0.0

0.0

15.0

15.0

137.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

116.1

61.6

61.6

0.0

0.0

0.0

61.6

116.1

61.6

0.0

0.0

0.0

61.6

61.6

116.1

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2
Elastic constants [bcc]

1

2

3

4

5

6

46.7

84.2

84.2

0.0

0.0

0.0

84.2

46.7

84.2

0.0

0.0

0.0

84.2

84.2

46.7

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1
Elastic constants [hcp]

1

2

3

4

5

6

110.2

58.7

53.0

0.0

0.0

0.0

58.7

110.2

53.0

0.0

0.0

0.0

53.0

53.0

119.9

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

25.8